Dataset

TRANS ANETHOL.apt

Chemical Info

InChI	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
SMILES	C/C=C/C1=CC=C(OC)C=C1
InChI Key	RUVINXPYWBROJD-ONEGZZNKSA-N
Molecular Formula	C10H12O
Exact Mass	148.200 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s250.d1450
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1450
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:53:09.824045
MetadataModified	2024-09-23T09:30:00.749832
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : D2O acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080 Temperature : 298 K magnetic field strength : 9.391509674744551 Tesla number of scans : 8192 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 180.120377905106 number of data points : 5 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
CHEMBL452630	ChEMBL
35616	ChEBI
C10428	KEGG Ligand
477836	eMolecules
J61.645A	Nikkaji
TUTZAM	CCDC
30001040	NMRShiftDB
J4.026F	Nikkaji
14867360	PubChem: Thomson Pharma
637563	PubChem
PD000888	ProbesDrugs
ANETHOLE	clinicaltrials
SCHEMBL48599	SureChEMBL
109957-71-3	ACToR
4180-23-8	ACToR
104-46-1	ACToR
Q3JEK5DO4K	FDA SRS
154344	Brenda
CB3228733	ChemicalBook
19099	Brenda
CB0228732	ChemicalBook
35616	Rhea
MTBLC35616	Metabolights
MCULE-2192618547	Mcule
LSM-44647	LINCS
DTXSID9020087	EPA CompTox Dashboard
HY-B0900	MedChemExpress
ANETHOLE	rxnorm
DB15916	DrugBank
ZINC000000967630	ZINC
The data in this table is sourced from UniChem at EBI.